Molecule card · MolClass #33288
17388193
17388193: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17388193Antifungal Pump Inhibitors · compound_name17388193Mitochondrial Fusion · compound_name
- MolClass ID
- 33288
- InChIKey
- UWPXIEPPMYTAMU-UHFFFAOYSA-N
- Canonical SMILES
- N#CC4=C(N=C(N)C(c1nc(cs1)c2ccccc2)C34(CCCCC3))S
- Standard InChI
- InChI=1S/C20H20N4S2/c21-11-14-18(25)24-17(22)16(20(14)9-5-2-6-10-20)19-23-15(12-26-19)13-7-3-1-4-8-13/h1,3-4,7-8,12,16,25H,2,5-6,9-10H2,(H2,22,24)
- Stored Murcko scaffold
- N=1C=CC2(CCCCC2)C(C1)c3nc(cs3)-c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.798
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 17388193
Mitochondrial Fusion
Dataset #19 · 17388193